3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.8129 -1.6568 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 2.3596 -0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.1578 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 2.6213 1.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -0.5168 0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8779 -0.8004 0.1199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0026 0.6887 -0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2114 1.1759 -1.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3641 0.1808 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 2.0172 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 0.5802 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8162 -1.4174 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 0.3118 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -0.7199 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -1.8566 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 -0.8100 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -0.6246 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 1.4426 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 -0.3532 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 0.7069 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.1853 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 1.5186 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -2.0986 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -0.6432 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5104 1.0755 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -2.5325 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -2.8094 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -1.8690 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -1.8170 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3200 -0.8209 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 0.0332 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -1.7283 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,6S)-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3,7-dioxatricyclo[4.2.0.02,4]octan-8-one
4.2 InChl
InChI=1S/C12H16O4/c1-7(2)3-4-12-8(15-10(12)14)5-11(6-13)9(12)16-11/h3,8-9,13H,4-6H2,1-2H3/t8-,9-,11+,12-/m0/s1
4.3 InChlKey
NOIVROLINHAPPT-XPXLGCRWSA-N
4.4 Canonical SMILES
CC(=CCC12C(CC3(C1O3)CO)OC2=O)C
4.5 lsomeric SMILES
CC(=CC[C@]12[C@H](C[C@]3([C@@H]1O3)CO)OC2=O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
